id
stringlengths 36
36
| task
stringclasses 3
values | question
stringlengths 104
613
| src_smiles
stringlengths 8
519
| ref_smiles
stringlengths 8
515
| add_group
stringclasses 9
values | remove_group
stringclasses 10
values |
|---|---|---|---|---|---|---|
85a1e6b4-3bcf-4d72-a897-2b5dffe39c97
|
sub
|
Please substitute a halo in the molecule O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CCCN(c2ncccn2)CC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CCCN(c2ncccn2)CC1
|
O=C(c1cc(Cc2n[nH]c(=O)n3c(O)c(Cl)nc23)ccc1F)N1CCCN(c2ncccn2)CC1
|
hydroxyl
|
halo
|
dfc23a69-7d38-447d-9aad-0d5881385c8d
|
sub
|
Modify the molecule CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1Br by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1Br
|
CC(=O)c1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)ccc1OCC
|
aldehyde
|
halo
|
da8618aa-e598-430d-8196-7ff0e832f740
|
sub
|
Please substitute a halo in the molecule CCCCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
|
CCCCCCC(=O)Nc1c(S)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
|
thiol
|
halo
|
10227d6d-5afb-4199-b535-48bb954d45c3
|
sub
|
Please substitute a hydroxyl in the molecule O=C(NCC(O)COc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC(O)COc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1
|
N#CC(CNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)COc1ccc2c(c1)OCO2
|
nitrile
|
hydroxyl
|
f6438a35-2d6c-4383-ad57-f406d945de3b
|
sub
|
Please substitute a halo in the molecule COc1ccc(Cl)c2c(O)csc12 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)c2c(O)csc12
|
COc1ccc(C(=O)[OH])c2c(O)csc12
|
carboxyl
|
halo
|
74d70588-3370-4bb2-bc05-65f8834e7112
|
sub
|
Please substitute a halo in the molecule COc1c(F)cc(F)cc1CNc1nc(Nc2cnn(CC(=O)NC3CC3)c2)ncc1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(F)cc(F)cc1CNc1nc(Nc2cnn(CC(=O)NC3CC3)c2)ncc1C
|
CC(=O)c1cc(F)cc(CNc2nc(Nc3cnn(CC(=O)NC4CC4)c3)ncc2C)c1OC
|
aldehyde
|
halo
|
c15a4167-80c0-44be-b37c-12b3d83fe132
|
sub
|
Please substitute a hydroxyl in the molecule Cn1c(C(=O)NCC2(O)CCSCC2)cc2ccccc21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1c(C(=O)NCC2(O)CCSCC2)cc2ccccc21
|
Cn1c(C(=O)NCC2(S)CCSCC2)cc2ccccc21
|
thiol
|
hydroxyl
|
5723baa8-5c91-4b50-b810-8a7e831eb529
|
sub
|
Modify the molecule C=C(C)c1c(C)c(F)c2ccc(Br)cc2c1OC(=O)OC(C)(C)C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)c1c(C)c(F)c2ccc(Br)cc2c1OC(=O)OC(C)(C)C
|
C=C(C)c1c(C)c(C#N)c2ccc(Br)cc2c1OC(=O)OC(C)(C)C
|
nitrile
|
halo
|
33349736-7c9c-41ed-b265-680e254d6296
|
sub
|
Please substitute a halo in the molecule CN1c2nc(C3=CCC(NC(=O)c4ccon4)CC3)ccc2N(CC2CC2(F)F)S1(O)O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1c2nc(C3=CCC(NC(=O)c4ccon4)CC3)ccc2N(CC2CC2(F)F)S1(O)O
|
CN1c2nc(C3=CCC(NC(=O)c4ccon4)CC3)ccc2N(CC2CC2(F)NO2)S1(O)O
|
nitro
|
halo
|
f3b69d3f-e6c1-46f6-8502-9f971c7245b3
|
sub
|
Please substitute a halo in the molecule Cc1c(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NCC(C)C)ccc3Cl)CC2)C(C)C)cccc1C(=O)NC1CCCCC1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NCC(C)C)ccc3Cl)CC2)C(C)C)cccc1C(=O)NC1CCCCC1C
|
Cc1c(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NCC(C)C)ccc3NO)CC2)C(C)C)cccc1C(=O)NC1CCCCC1C
|
nitro
|
halo
|
c962db42-fb4a-4301-adb1-c4eccb0742a8
|
sub
|
Please substitute a halo in the molecule CCCc1cc(NC)nc(-c2ccc(Cl)c(F)c2)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1cc(NC)nc(-c2ccc(Cl)c(F)c2)n1
|
CCCc1cc(NC)nc(-c2ccc(S)c(F)c2)n1
|
thiol
|
halo
|
eae63118-9cfb-41a9-aff8-96474b750322
|
sub
|
Modify the molecule Cn1cc(C(=O)N2CCCC2COc2ccc(C(F)F)cc2Cl)c(C(F)F)n1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(C(=O)N2CCCC2COc2ccc(C(F)F)cc2Cl)c(C(F)F)n1
|
Cn1cc(C(=O)N2CCCC2OCHOc2ccc(C(F)F)cc2)c(C(F)F)n1
|
aldehyde
|
halo
|
e5e2f33a-5e4c-4d60-8c9b-263a387fd39a
|
sub
|
Modify the molecule O=C(CC1(O)CCCC1)NC1CCCN(c2ccccc2F)C1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1(O)CCCC1)NC1CCCN(c2ccccc2F)C1
|
O=C(CC1(O)CCCC1)NC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
|
nitro
|
halo
|
60699471-4115-4416-b80c-a49a34cf7a96
|
sub
|
Please substitute a hydroxyl in the molecule COc1cccc(C(O)CN(Cc2ccccc2)OC)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C(O)CN(Cc2ccccc2)OC)c1
|
COc1cccc(C(S)CN(Cc2ccccc2)OC)c1
|
thiol
|
hydroxyl
|
d2d49191-ff99-4e7b-8618-a828dc813a9b
|
sub
|
Please substitute a hydroxyl in the molecule CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CO)CCC(=O)OC(C)(C)C with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CO)CCC(=O)OC(C)(C)C
|
CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CBr)CCC(=O)OC(C)(C)C
|
halo
|
hydroxyl
|
8a75ab92-d150-47d6-83da-ed1da8927c32
|
sub
|
Please substitute a halo in the molecule Cc1nc(I)cc2cnccc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(I)cc2cnccc12
|
Cc1nc(C#N)cc2cnccc12
|
nitrile
|
halo
|
5d00508d-8cfe-40dd-9bfc-e47026cf9538
|
sub
|
Please substitute a halo in the molecule CC([NH2+]Cc1ccc(F)c(Cl)c1)c1ccc(F)c(Br)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH2+]Cc1ccc(F)c(Cl)c1)c1ccc(F)c(Br)c1
|
CC([NH2+]Cc1ccc(O)c(Cl)c1)c1ccc(F)c(Br)c1
|
hydroxyl
|
halo
|
24a064a2-7b4b-48c1-bd98-acbe0c67f26a
|
sub
|
Please substitute a halo in the molecule CCC(NC(=O)C(=O)C(CC(F)(F)F)N(C=O)OC(C)(C)C)c1ccccc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(NC(=O)C(=O)C(CC(F)(F)F)N(C=O)OC(C)(C)C)c1ccccc1
|
CCC(NC(=O)C(=O)C(CC(F)(F)NO)N(C=O)OC(C)(C)C)c1ccccc1
|
nitro
|
halo
|
25c8f88e-03b7-4eeb-8b10-8f72615c30ec
|
sub
|
Please substitute a hydroxyl in the molecule C=CC(O)c1sc(C)nc1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(O)c1sc(C)nc1C
|
C=CC([N+](=O)[O-])c1sc(C)nc1C
|
nitro
|
hydroxyl
|
939f971d-e9d0-4c00-99b8-3c4f12f8e8ea
|
sub
|
Please substitute a halo in the molecule CC[NH+](CC)CCCC(C)=Nc1ccc(OC)c(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCCC(C)=Nc1ccc(OC)c(Cl)c1
|
CC[NH+](CC)CCCC(C)=Nc1ccc(OC)c(O)c1
|
hydroxyl
|
halo
|
bf217b3d-820d-4c2d-8532-c998e57341b0
|
sub
|
Please substitute a halo in the molecule Cc1cncc(N(Cc2ccc(F)cc2)C(=O)C2CCN(C(=O)N(C)C)CC2)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cncc(N(Cc2ccc(F)cc2)C(=O)C2CCN(C(=O)N(C)C)CC2)c1
|
Cc1cncc(N(Cc2ccc(S)cc2)C(=O)C2CCN(C(=O)N(C)C)CC2)c1
|
thiol
|
halo
|
7507cf46-3850-4d47-b403-8d0e2245408b
|
sub
|
Please substitute a hydroxyl in the molecule OC(C[NH2+]C1CCCC1C1COCC[NH2+]1)c1cc(Cl)c2c(c1)OCCO2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC(C[NH2+]C1CCCC1C1COCC[NH2+]1)c1cc(Cl)c2c(c1)OCCO2
|
N#CC(C[NH2+]C1CCCC1C1COCC[NH2+]1)c1cc(Cl)c2c(c1)OCCO2
|
nitrile
|
hydroxyl
|
76870a3d-c878-4c44-a9f0-6f3f42f6268e
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
|
N#CC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
|
nitrile
|
halo
|
1a4b638e-80c5-45f3-8881-806ef07d2b21
|
sub
|
Modify the molecule CC(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)ccc1C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)ccc1C
|
CC(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3)CC2)ccc1C=O
|
aldehyde
|
halo
|
fa413473-ec0f-49f2-a9cd-fe488847372a
|
sub
|
Modify the molecule COc1ccc(C(=N)c2ccc(Br)cc2)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=N)c2ccc(Br)cc2)cc1
|
COc1ccc(C(=N)c2ccc(S)cc2)cc1
|
thiol
|
halo
|
2a981a93-d547-4858-9fa9-09eb0dbc9629
|
sub
|
Please substitute a hydroxyl in the molecule CCC1CCCC(C[NH3+])(C2(O)CCOC2)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCCC(C[NH3+])(C2(O)CCOC2)C1
|
CCC1CCCC(C[NH3+])(C2(Cl)CCOC2)C1
|
halo
|
hydroxyl
|
1f28a655-56df-46f8-95e8-523f041a81be
|
sub
|
Please substitute a halo in the molecule COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(Cl)c(Cl)cc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(Cl)c(Cl)cc12
|
COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(C#N)c(Cl)cc12
|
nitrile
|
halo
|
478cbbec-63ec-4dee-a741-a457ec73e342
|
sub
|
Modify the molecule Cc1cc(N)n(Cc2ccc(Cl)cc2Br)n1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(N)n(Cc2ccc(Cl)cc2Br)n1
|
Cc1cc(N)n(Cc2ccc(NO)cc2Br)n1
|
nitro
|
halo
|
43a99938-3c22-45a4-902d-7af06fb2b980
|
sub
|
Please substitute a halo in the molecule C[NH2+]C(CCC#N)c1ccc(Cl)c(Cl)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(CCC#N)c1ccc(Cl)c(Cl)c1
|
CC(=O)c1ccc(C(CCC#N)[NH2+]C)cc1Cl
|
aldehyde
|
halo
|
9c56d350-60d4-4950-8fcd-a0a46212f03a
|
sub
|
Please substitute a halo in the molecule CCCC(C)C1CCC(C(=NN=Cc2ccc(F)c(F)c2)c2ccccc2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)C1CCC(C(=NN=Cc2ccc(F)c(F)c2)c2ccccc2)CC1
|
CCCC(C)C1CCC(C(=NN=Cc2ccc(C=O)cc2)c2ccccc2)CC1
|
aldehyde
|
halo
|
72a6dffe-6b66-4f5c-a4f2-628d126c281e
|
sub
|
Please substitute a halo in the molecule COc1c(C)cnc(Cn2cc(S(=O)(=O)Cl)[nH+]c2C)c1C with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(C)cnc(Cn2cc(S(=O)(=O)Cl)[nH+]c2C)c1C
|
COc1c(C)cnc(Cn2cc(S(=O)(=O)O)[nH+]c2C)c1C
|
hydroxyl
|
halo
|
da49e6c3-759a-4208-8f71-37f47531df80
|
sub
|
Please substitute a halo in the molecule CC(=O)N(CCNC(=O)CCc1ccccc1)c1ccc(F)c(Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N(CCNC(=O)CCc1ccccc1)c1ccc(F)c(Cl)c1
|
CC(=O)N(CCNC(=O)CCc1ccccc1)c1ccc(S)c(Cl)c1
|
thiol
|
halo
|
228a9892-9cad-4964-a4ae-4e4f0cd99dd4
|
sub
|
Please substitute a halo in the molecule Cc1ncccc1NC(=O)c1ccnc(N)c1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ncccc1NC(=O)c1ccnc(N)c1F
|
CC(=O)c1c(C(=O)Nc2cccnc2C)ccnc1N
|
aldehyde
|
halo
|
ed5fae55-7b6f-46f1-8d77-01c607e07539
|
sub
|
Please substitute a halo in the molecule COc1ccc(C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1C
|
CC(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccc(OC)c(C)c3)CC2)c1
|
aldehyde
|
halo
|
ead7e92e-2e41-4ea3-88a5-309fead20d3e
|
sub
|
Please substitute a halo in the molecule COc1cc(C)nc(CBr)c1C(F)F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C)nc(CBr)c1C(F)F
|
CC(=O)Cc1nc(C)cc(OC)c1C(F)F
|
aldehyde
|
halo
|
2c502c61-276b-4290-8419-b44c5451f90f
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(-n2c(O)cc(Sc3ccccc3C(=O)[O-])c2O)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2c(O)cc(Sc3ccccc3C(=O)[O-])c2O)cc1
|
Cc1ccc(-n2c(F)cc(Sc3ccccc3C(=O)[O-])c2O)cc1
|
halo
|
hydroxyl
|
e3e2c1fa-bcd6-4481-88f8-6e106706ae9a
|
sub
|
Please substitute a halo in the molecule CCC[NH+](Cc1ccccc1)Cc1cc(O)c2c(c1F)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)=C([O-])C3(O)C(=O)C1=C2[O-] with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH+](Cc1ccccc1)Cc1cc(O)c2c(c1F)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)=C([O-])C3(O)C(=O)C1=C2[O-]
|
CCC[NH+](Cc1ccccc1)Cc1cc(O)c2c(c1NO)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)=C([O-])C3(O)C(=O)C1=C2[O-]
|
nitro
|
halo
|
078fb56a-8f70-4f06-9a64-a95f5ac607c6
|
sub
|
Modify the molecule C=C(CC)C[NH+]1CCCC(O)C1C by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(CC)C[NH+]1CCCC(O)C1C
|
C=C(CC)C[NH+]1CCCC(S)C1C
|
thiol
|
hydroxyl
|
1f56bfeb-bc63-4d82-8783-f669c15f89f4
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1
|
CC(=O)C(S)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1
|
thiol
|
hydroxyl
|
3217842c-206c-4267-bc37-0489a3c27c21
|
sub
|
Modify the molecule Cc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4c([nH]c3=O)CC(C)C=C4)c(Cl)c2)n1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4c([nH]c3=O)CC(C)C=C4)c(Cl)c2)n1
|
Cc1ncn(-c2cc(O)c(C(=O)NCC(c3cccc(F)c3)c3nc4c([nH]c3=O)CC(C)C=C4)c(Cl)c2)n1
|
hydroxyl
|
halo
|
ff8cfec5-e3d4-4435-a634-0319b8dead2b
|
sub
|
Please substitute a halo in the molecule Nc1nc(Nc2cc(Cl)c(-c3ccc(OCC4CCC[NH2+]4)cc3)c(Cl)c2)n[nH]1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1nc(Nc2cc(Cl)c(-c3ccc(OCC4CCC[NH2+]4)cc3)c(Cl)c2)n[nH]1
|
Nc1nc(Nc2cc(C=O)c(-c3ccc(OCC4CCC[NH2+]4)cc3)ccc2)n[nH]1
|
aldehyde
|
halo
|
445c6a61-ef40-4979-8400-b386aa47d506
|
sub
|
Modify the molecule Cc1oc2ccc(O)cc2c1-c1ccc(O)cc1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1oc2ccc(O)cc2c1-c1ccc(O)cc1
|
Cc1oc2ccc(C(=O)O)cc2c1-c1ccc(O)cc1
|
carboxyl
|
hydroxyl
|
6ad18f45-c08b-46b0-92fa-651ebe0dabc7
|
sub
|
Modify the molecule COc1ncnc(OC)c1-n1c(CC2CCCC2)nnc1NS(=O)(=O)C(C)C(OC)c1ncc(Cl)cn1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ncnc(OC)c1-n1c(CC2CCCC2)nnc1NS(=O)(=O)C(C)C(OC)c1ncc(Cl)cn1
|
COc1ncnc(OC)c1-n1c(CC2CCCC2)nnc1NS(=O)(=O)C(C)C(OC)c1ncc(C(=O)[OH])cn1
|
carboxyl
|
halo
|
6477f3e2-e7be-4dd4-8a2f-a4e599fe7f2b
|
sub
|
Please substitute a hydroxyl in the molecule Cc1nc2cc(OCC(O)C[NH+]3CCN(Cc4nc(-c5cccs5)no4)CC3C)ccc2s1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc2cc(OCC(O)C[NH+]3CCN(Cc4nc(-c5cccs5)no4)CC3C)ccc2s1
|
CC(=O)C(COc1ccc2sc(C)nc2c1)C[NH+]1CCN(Cc2nc(-c3cccs3)no2)CC1C
|
aldehyde
|
hydroxyl
|
640351d9-6ca4-4ec7-8915-8a55f4e7688a
|
sub
|
Please substitute a halo in the molecule Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCCC(=O)Nc4ccccc4C(N)=O)CC3)c(C)c2)cc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCCC(=O)Nc4ccccc4C(N)=O)CC3)c(C)c2)cc1F
|
Cc1cc(C(=O)Nc2ccc(C)c(C(=O)[OH])c2)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccccc2C(N)=O)CC1
|
carboxyl
|
halo
|
16081792-8a10-47a3-b692-9bd5d20883c6
|
sub
|
Please substitute a hydroxyl in the molecule CCCCCCC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
|
CCCCCCC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC(C#N)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
|
nitrile
|
hydroxyl
|
4ec7c04b-4ff0-4aee-a917-ae85bb3e49d5
|
sub
|
Modify the molecule OC(Cc1sccc1Br)c1cc2ccc(F)cc2s1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC(Cc1sccc1Br)c1cc2ccc(F)cc2s1
|
N#CC(Cc1sccc1Br)c1cc2ccc(F)cc2s1
|
nitrile
|
hydroxyl
|
03cf258b-c4e2-412b-9a77-75236f705a1d
|
sub
|
Modify the molecule [NH3+]CCCc1nnc(-c2cc(F)cc(F)c2)o1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCCc1nnc(-c2cc(F)cc(F)c2)o1
|
[NH3+]CCCc1nnc(-c2cc(O)cc(F)c2)o1
|
hydroxyl
|
halo
|
965a421e-b2bf-4fa6-b5a3-676712e9da6e
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)N1CCC([NH2+]C2CC(O)C(CO)C2Cc2ccnc(C3CC3)n2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N1CCC([NH2+]C2CC(O)C(CO)C2Cc2ccnc(C3CC3)n2)CC1
|
CC(=O)N1CCC([NH2+]C2CC(C#N)C(CO)C2Cc2ccnc(C3CC3)n2)CC1
|
nitrile
|
hydroxyl
|
f1f36bd1-6e9d-4b95-8112-90739d6bc66d
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1cccs1)NCC(F)(F)CO with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1cccs1)NCC(F)(F)CO
|
O=C(C=Cc1cccs1)NCC(F)(S)CO
|
thiol
|
halo
|
51e2f2f9-4bd9-46b2-a0f8-6becdcc8b525
|
sub
|
Modify the molecule CC(O)CCC(=O)N1CCC(C)CC1C by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)CCC(=O)N1CCC(C)CC1C
|
CC(S)CCC(=O)N1CCC(C)CC1C
|
thiol
|
hydroxyl
|
99052bdc-c4ca-4cb0-9e1f-5deb3284d2c3
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(C)NC(N)=[NH+]C(CO)CO with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)NC(N)=[NH+]C(CO)CO
|
CC(=O)CC(CO)[NH+]=C(N)NC(C)(C)C
|
aldehyde
|
hydroxyl
|
5c78cf46-827b-436b-9d2d-4881b3942bad
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)c1ccc(-n2cc(CCCO)nn2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(-n2cc(CCCO)nn2)cc1
|
CC(C)c1ccc(-n2cc(CCCC(=O)OH)nn2)cc1
|
carboxyl
|
hydroxyl
|
55f9f139-bd5a-4904-82db-00a6fade0273
|
sub
|
Please substitute a hydroxyl in the molecule CC1COC(CO)CN1C(=O)c1ccnc(C[NH3+])c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1COC(CO)CN1C(=O)c1ccnc(C[NH3+])c1
|
CC1COC(CS)CN1C(=O)c1ccnc(C[NH3+])c1
|
thiol
|
hydroxyl
|
872a7f84-c62e-4136-8990-cb86e42e7aa4
|
sub
|
Please substitute a hydroxyl in the molecule CCOc1cc(O)ccc1C(=C(Cl)Cl)c1ccc(O)cc1OCC with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(O)ccc1C(=C(Cl)Cl)c1ccc(O)cc1OCC
|
CCOc1cc(O)ccc1C(=C(Cl)Cl)c1ccc(S)cc1OCC
|
thiol
|
hydroxyl
|
6f6bf6f4-83dd-41b6-9e0f-330662c4faf5
|
sub
|
Modify the molecule CC(O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-] by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
|
CC(C(=O)O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
|
carboxyl
|
hydroxyl
|
498fcbcc-12e9-4f76-be7e-c1edfa818d7f
|
sub
|
Please substitute a halo in the molecule Ic1ccc(-n2cncc2C2C[NH2+]CCO2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Ic1ccc(-n2cncc2C2C[NH2+]CCO2)cc1
|
Sc1ccc(-n2cncc2C2C[NH2+]CCO2)cc1
|
thiol
|
halo
|
9fc68d5b-005c-46ea-b465-e65945130769
|
sub
|
Please substitute a halo in the molecule CC(CCS(C)=O)n1c(=S)[nH]c2cc(F)c(Br)cc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCS(C)=O)n1c(=S)[nH]c2cc(F)c(Br)cc21
|
CC(CCS(C)=O)n1c(=S)[nH]c2cc(C#N)c(Br)cc21
|
nitrile
|
halo
|
e54c1ae1-1f07-4e6e-8321-1a638857b952
|
sub
|
Modify the molecule COc1ccc(-n2c(C(Sc3ccc(Cl)cc3)c3cc(F)ccc3F)nc3ccccc32)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-n2c(C(Sc3ccc(Cl)cc3)c3cc(F)ccc3F)nc3ccccc32)cc1
|
COc1ccc(-n2c(C(Sc3ccc(O)cc3)c3cc(F)ccc3F)nc3ccccc32)cc1
|
hydroxyl
|
halo
|
a8735887-2285-4cc3-8d60-27682a86aabe
|
sub
|
Modify the molecule Cc1nc(SCCC=C(F)F)oc1C(=O)NS(C)(=O)=O by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(SCCC=C(F)F)oc1C(=O)NS(C)(=O)=O
|
Cc1nc(SCCC=C(F)S)oc1C(=O)NS(C)(=O)=O
|
thiol
|
halo
|
d54b2f3b-0526-4854-b917-f4584b76976c
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)c1nnc(CNc2ccc(C(=O)NCCCO)cc2)o1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1nnc(CNc2ccc(C(=O)NCCCO)cc2)o1
|
CC(C)c1nnc(CNc2ccc(C(=O)NCCCS)cc2)o1
|
thiol
|
hydroxyl
|
3a246229-fd94-4ce7-ba2d-03797419ad9b
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(Cc1cccc(OC)c1F)c1ncc[nH]1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(Cc1cccc(OC)c1F)c1ncc[nH]1
|
CC[NH2+]C(Cc1cccc(OC)c1O)c1ncc[nH]1
|
hydroxyl
|
halo
|
eeb840ff-f60f-45b8-9c50-9a81186e9fee
|
sub
|
Please substitute a halo in the molecule Cc1ccc2oc(-c3ccncc3Br)nc2c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2oc(-c3ccncc3Br)nc2c1
|
Cc1ccc2oc(-c3ccncc3C#N)nc2c1
|
nitrile
|
halo
|
bc6cb0da-7342-4b3d-b15c-c0bd82d2ad7f
|
sub
|
Please substitute a nitro in the molecule CCN(C)C(=O)CNc1nc(N)nc(C)c1[N+](=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(C)C(=O)CNc1nc(N)nc(C)c1[N+](=O)[O-]
|
CCN(C)C(=O)CNc1nc(N)nc(C)c1[SH]=O
|
thiol
|
nitro
|
a6d8d0fb-91c2-46c7-8e90-f82b1e05ddb8
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl
|
CC(=O)C(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl
|
aldehyde
|
halo
|
a7e82806-14fc-402e-b138-23fa9294af1d
|
sub
|
Modify the molecule CC(=O)c1ccc(O)c(CSc2ccccc2C)c1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(O)c(CSc2ccccc2C)c1
|
CC(=O)c1ccc([N+](=O)[O-])c(CSc2ccccc2C)c1
|
nitro
|
hydroxyl
|
bc60d757-2dd0-440e-94d6-a8fb5e80a7b6
|
sub
|
Please substitute a halo in the molecule Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1Cl
|
Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1NO
|
nitro
|
halo
|
6ddef6d3-f1ef-406a-8a80-3478a601fd77
|
sub
|
Please substitute a halo in the molecule CC=C(C#CCN1CCS(=O)CC1)[NH+]=C1C(=C(C)C)[NH2+]CCN1Cc1c(C)ccc(F)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC=C(C#CCN1CCS(=O)CC1)[NH+]=C1C(=C(C)C)[NH2+]CCN1Cc1c(C)ccc(F)c1O
|
CC(=O)c1ccc(C)c(CN2CC[NH2+]C(=C(C)C)C2=[NH+]C(C#CCN2CCS(=O)CC2)=CC)c1O
|
aldehyde
|
halo
|
d98c5035-59d7-4dc4-8895-343521a30453
|
sub
|
Modify the molecule COC(=O)C1(c2ccc(O)c(C(C)=N)c2)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1(c2ccc(O)c(C(C)=N)c2)CC1
|
COC(=O)C1(c2ccc(C(=O)[OH])c(C(C)=N)c2)CC1
|
carboxyl
|
hydroxyl
|
708d707e-fe5a-42d0-ba3e-4516d8440479
|
sub
|
Please substitute a halo in the molecule CCCS(=O)(=O)NC(C)C(=O)NCC1(c2ccc(F)cc2)CCCC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCS(=O)(=O)NC(C)C(=O)NCC1(c2ccc(F)cc2)CCCC1
|
CC(=O)c1ccc(C2(CNC(=O)C(C)NS(=O)(=O)CCC)CCCC2)cc1
|
aldehyde
|
halo
|
6ad80b6d-dba7-42f2-a723-088f6b5c02d3
|
sub
|
Please substitute a halo in the molecule CC(=O)c1ccc(Sc2nnnn2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(Sc2nnnn2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
|
CC(=O)c1ccc(Sc2nnnn2-c2ccc(C(=O)[OH])cc2)c([N+](=O)[O-])c1
|
carboxyl
|
halo
|
84ec88d3-f193-44d5-8921-86fa08dad9d4
|
sub
|
Please substitute a halo in the molecule CC1CCOC1C(NN)c1ccncc1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCOC1C(NN)c1ccncc1F
|
CC1CCOC1C(NN)c1ccncc1NO2
|
nitro
|
halo
|
52b64480-e4d3-4ec6-9286-b84087cd0adc
|
sub
|
Please substitute a halo in the molecule C[NH2+]Cc1csc(-c2ccc(Cl)cc2Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1csc(-c2ccc(Cl)cc2Cl)c1
|
C[NH2+]Cc1csc(-c2ccc(C#N)cc2Cl)c1
|
nitrile
|
halo
|
8c8e1028-7883-4d4b-b3ef-5d1ab57ea580
|
sub
|
Modify the molecule CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
|
CCCCNC(=O)C(C)N(Cc1cccc(C#N)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
|
nitrile
|
halo
|
64b56cee-d169-4de7-8146-a85be3a7c56e
|
sub
|
Please substitute a nitrile in the molecule N#Cc1ccc(N)cc1B(O)O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(N)cc1B(O)O
|
Nc1ccc(S)c(B(O)O)c1
|
thiol
|
nitrile
|
e6eff6f8-5243-4f89-bb59-a0a332337b57
|
sub
|
Modify the molecule C=CC(=O)N1CCC(Nc2cnc3ncc(C(=O)NCC4(O)CCCC4)c-3[nH]2)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(=O)N1CCC(Nc2cnc3ncc(C(=O)NCC4(O)CCCC4)c-3[nH]2)CC1
|
C=CC(=O)N1CCC(Nc2cnc3ncc(C(=O)NCC4(C(=O)O)CCCC4)c-3[nH]2)CC1
|
carboxyl
|
hydroxyl
|
f3f4032a-bf4c-4ec1-aa63-93194bcc46cd
|
sub
|
Modify the molecule Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(Br)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(Br)c1
|
Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(NO)c1
|
nitro
|
halo
|
a4abf303-b3a9-4391-bc83-89dceef46402
|
sub
|
Modify the molecule COc1ccc(C(NN)c2cnnn2C)cc1F by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(NN)c2cnnn2C)cc1F
|
COc1ccc(C(NN)c2cnnn2C)cc1[N+](=O)[O-]
|
nitro
|
halo
|
cdb75668-14a3-4902-9dfa-d76a56d92990
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccc(C2C(c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N3CCC(C)CC3)cc2)cc1OC with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2C(c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N3CCC(C)CC3)cc2)cc1OC
|
COc1ccc(C2C(c3ccc(Cl)cc3)=C(S)C(=O)N2c2ccc(N3CCC(C)CC3)cc2)cc1OC
|
thiol
|
hydroxyl
|
9a3743da-e6b0-4e33-b30f-5a94587e4140
|
sub
|
Please substitute a halo in the molecule CCCC(C)CS(=O)(=O)c1ccccc1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)CS(=O)(=O)c1ccccc1F
|
CCCC(C)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
|
nitro
|
halo
|
5afa15b8-b973-454c-a5e0-44a8a6580587
|
sub
|
Modify the molecule Cc1c(C(=O)N(C)C2CCCC(O)C2O)nnn1-c1ccccc1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(C(=O)N(C)C2CCCC(O)C2O)nnn1-c1ccccc1
|
Cc1c(C(=O)N(C)C2CCCC(S)C2O)nnn1-c1ccccc1
|
thiol
|
hydroxyl
|
fb16c6b8-cac7-4e40-89e9-74460b8401c0
|
sub
|
Modify the molecule OC1COc2c(Cl)cc(F)cc2C1[NH+]1CCCCCC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC1COc2c(Cl)cc(F)cc2C1[NH+]1CCCCCC1
|
O=C([OH])C1COc2c(Cl)cc(F)cc2C1[NH+]1CCCCCC1
|
carboxyl
|
hydroxyl
|
0b559f73-7930-4941-baf4-34257a0a89a0
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C)c(NC(=O)C=Cc2c(Cl)nc3ccccn23)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(NC(=O)C=Cc2c(Cl)nc3ccccn23)c1
|
CC(=O)c1nc2ccccn2c1C=CC(=O)Nc1cc(C)ccc1C
|
aldehyde
|
halo
|
8e7687e6-4791-43df-8181-ae6809272f92
|
sub
|
Modify the molecule C[NH2+]CC(=O)NC1CCN(c2ccccc2Br)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC(=O)NC1CCN(c2ccccc2Br)C1
|
C[NH2+]CC(=O)NC1CCN(c2ccccc2O)C1
|
hydroxyl
|
halo
|
df3ba268-2a06-49b9-b9e2-18666f5ffdb5
|
sub
|
Modify the molecule CC(=O)NC(C)C(=O)NC(C)C(=O)NCCS by substituting a thiol with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NC(C)C(=O)NC(C)C(=O)NCCS
|
CC(=O)CCNC(=O)C(C)NC(=O)C(C)NC(C)=O
|
aldehyde
|
thiol
|
32785635-e8db-4d29-a3e5-bda398aeeeaa
|
sub
|
Modify the molecule CCOCC1CCN(C(=O)Cc2ccc(O)c(F)c2)C1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC1CCN(C(=O)Cc2ccc(O)c(F)c2)C1
|
CCOCC1CCN(C(=O)Cc2ccc(C(=O)[OH])c(F)c2)C1
|
carboxyl
|
hydroxyl
|
6796ccbf-6ce2-412e-9748-2195146fd373
|
sub
|
Please substitute a halo in the molecule COC(=O)Cc1cc(C)nc2ccc(Cl)cc12 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1cc(C)nc2ccc(Cl)cc12
|
COC(=O)Cc1cc(C)nc2ccc(S)cc12
|
thiol
|
halo
|
c23907fa-95aa-49d1-b052-46f290fa454b
|
sub
|
Please substitute a halo in the molecule O=C(C[NH+]1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)CC1)Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C[NH+]1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)CC1)Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1
|
O=C(C[NH+]1CCC(C(=O)Nc2ccc(C=O)cc2C(=O)N2CCCC2)CC1)Nc1cccc(C(=O)N2CCOCC2)c1
|
aldehyde
|
halo
|
7403a0bf-0075-48ab-a557-676c86bd9371
|
sub
|
Modify the molecule CC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)CS(=O)(=O)C(C)C by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)CS(=O)(=O)C(C)C
|
CC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(Br)CS(=O)(=O)C(C)C
|
halo
|
hydroxyl
|
20318f18-29d6-4ed9-9f95-d4d6ec990aeb
|
sub
|
Modify the molecule CC(C)(C)OC(=O)NCc1cc2cc(BOC(C)(C)C(C)(C)P)cc(C(F)(F)F)c2o1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)NCc1cc2cc(BOC(C)(C)C(C)(C)P)cc(C(F)(F)F)c2o1
|
CC(=O)C(F)(F)c1cc(BOC(C)(C)C(C)(C)P)cc2cc(CNC(=O)OC(C)(C)C)oc12
|
aldehyde
|
halo
|
c8910e59-4ffe-4b1d-bb49-9213c4bdd3bb
|
sub
|
Please substitute a hydroxyl in the molecule OCc1c(C(F)(F)F)sc2ccc(Cl)cc12 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCc1c(C(F)(F)F)sc2ccc(Cl)cc12
|
CC(=O)Cc1c(C(F)(F)F)sc2ccc(Cl)cc12
|
aldehyde
|
hydroxyl
|
cdb31a83-21a0-4aaa-bdc9-703a0b8f4a79
|
sub
|
Please substitute a halo in the molecule CCCn1cc(Br)cc1C(=O)Nc1cnc(Cl)c(Br)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCn1cc(Br)cc1C(=O)Nc1cnc(Cl)c(Br)c1
|
CCCn1cc(C#N)cc1C(=O)Nc1cnc(Cl)c(Br)c1
|
nitrile
|
halo
|
f3d10385-7595-43e7-b8dd-34eca996f3ad
|
sub
|
Modify the molecule Cc1ccc2c(NC(C)C)nc(-c3ccccc3O)nc2c1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(NC(C)C)nc(-c3ccccc3O)nc2c1
|
Cc1ccc2c(NC(C)C)nc(-c3ccccc3Br)nc2c1
|
halo
|
hydroxyl
|
adaec430-a912-40fb-baef-ace11f5c0dec
|
sub
|
Modify the molecule Cc1ccc(F)cc1C(NN)c1cc(Br)sc1Br by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(F)cc1C(NN)c1cc(Br)sc1Br
|
Cc1ccc(NO)cc1C(NN)c1cc(Br)sc1Br
|
nitro
|
halo
|
4009eac8-3938-46ca-8592-68a595533092
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1oc2ccc(Br)cc2c1N(C(=O)OCC)C1CCOC(CC)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1oc2ccc(Br)cc2c1N(C(=O)OCC)C1CCOC(CC)C1
|
CCOC(=O)c1oc2ccc(C#N)cc2c1N(C(=O)OCC)C1CCOC(CC)C1
|
nitrile
|
halo
|
26018c9d-8422-455e-b259-b885acfcead9
|
sub
|
Modify the molecule COc1cc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc(OC)c1Br by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc(OC)c1Br
|
COc1cc(C(=O)Nc2ccc(C=O)c(C(=O)NC3CCCCC3)c2)cc(OC)c1Br
|
aldehyde
|
halo
|
8cf61957-e9c7-4e3c-938b-5f4e11449656
|
sub
|
Please substitute a hydroxyl in the molecule O=P(CCc1ccccn1)(CCc1ccccn1)C(O)C(Cl)(Cl)Cl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=P(CCc1ccccn1)(CCc1ccccn1)C(O)C(Cl)(Cl)Cl
|
O=P(CCc1ccccn1)(CCc1ccccn1)C(F)C(Cl)(Cl)Cl
|
halo
|
hydroxyl
|
144891e1-ae33-49bc-a675-ca068513b431
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1
|
CC(C#N)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1
|
nitrile
|
hydroxyl
|
4e99c2be-e2cd-4d51-9711-c088d882eb8c
|
sub
|
Please substitute a halo in the molecule CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)c(Cl)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)c(Cl)c1
|
CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(NO)c(Cl)c1
|
nitro
|
halo
|
f83d1a02-ae2a-41ac-b089-94f5b27d3f12
|
sub
|
Please substitute a nitrile in the molecule N#CCCNc1ccc(-c2ccc(F)c(F)c2)nn1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCCNc1ccc(-c2ccc(F)c(F)c2)nn1
|
OCCNc1ccc(-c2ccc(F)c(F)c2)nn1
|
hydroxyl
|
nitrile
|
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